251 citations · 766 across the 35 of their papers we have counts for
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Mechanical properties of V-4Ti-4Cr alloy from molecular dynamics with a neural-network potential
G. S. Demyanov, D. V. Minakov, S. B. Saltykov +2
Machine-learning interatomic potentials enable large-scale atomistic simulations of vanadium alloys relevant to fusion applications, but reliable training and validation remain cha…
Extraction of different electronic contributions to transport properties of transition metals from first principles
I. S. Galtsov, D. V. Minakov, P. R. Levashov
Accurate transport properties calculations in transition metals require treating inter-orbital hybridization, which is often poorly captured by simplified single-band models. We pr…
Pressure-dependent melting and crystallization of B2-NiAl from neural-network molecular dynamics
A. S. Onegin, P. R. Levashov, N. M. Chtchelkatchev
We investigate pressure-dependent melting of ordered B2-NiAl using neural-network molecular dynamics with a Deep Potential interatomic model. Melting temperatures are determined fr…
Ab initio inspection of thermophysical experiments for zirconium near melting
M. A. Paramonov, D. V. Minakov, V. B. Fokin +3
We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid zirconium in the vicinity of melting. An overview of available experimental data…
Effect of the spin-orbit interaction on thermodynamic properties of liquid uranium
D. V. Minakov, M. A. Paramonov, P. R. Levashov
We present the first quantum molecular dynamics calculation of zero-pressure isobar of solid and liquid uranium that account for spin-orbit coupling. We demonstrate that inclusion…
Ab initio calculation of thermodynamic, transport, and optical properties of CH plastics
D. V. Knyazev, P. R. Levashov
This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH at density 0.954 g/cm in the tempe…